cluster_expansion.cpp

   1 /*
   2  * Determination of lateral interaction parameters on a c(2x2) square lattice
   3  * using linear combinations to express each interaction and then counting
   4  * them in terms of cluster-expansion coefficients
   5  *
   6  * Michael Rieger, FHI, 2008
   7  * rieger@fhi-berlin.mpg.de
   8  *
   9  */
  10
  11 #include <iostream>
  12
  13 #include "Lattice.h"
  14 #include "LatticeParser.h"
  15
  16 #include "Interactions.h"
  17 #include "InteractionsParser.h"
  18
  19 #include "SymmetryOperations.h"
  20
  21 #include "Structure.h"
  22
  23
  24
  25 void usage(const char *prog)
  26 {
  27         cerr << "usage: " << prog
  28                 << " structure-ini-file interactions-ini-file"
  29                 << endl;
  30
  31         exit(EXIT_FAILURE);
  32 }
  33
  34
  35 int main(int argc, char* argv[])
  36 {
  37         if (argc != 3)
  38                 usage(*argv);
  39
  40         try {
  41                 LatticeParser latticeParser(argv[1]);
  42                 Lattice lattice = latticeParser.getLattice();
  43                 cout << lattice;
  44
  45                 InteractionsParser interactionsParser(argv[2]);
  46                 Interactions interactions = interactionsParser.getInteractions();
  47
  48                 cout << "interactions (before assessment):" << endl << interactions << endl;
  49                 lattice.assessInteractions(interactions);
  50                 cout << "interactions (after assessment):" << endl << interactions;
  51
  52                 // Structure structure();
  53
  54
  55                 // Structures structures.push_back(structure_1);
  56
  57
  58         }
  59         catch (exception& e) {
  60                 cerr << "FATAL: " << e.what() << endl;
  61                 exit(EXIT_FAILURE);
  62         }
  63
  64         exit(EXIT_SUCCESS);
  65 }